中文摘要：

利用密度泛函理论,在B3LYP//6-31G（d）计算水平上对含alphaCH键的三硝基苯类炸药分子的电子结构和红外振动进行了理论计算,对相关的红外振动模式进行了理论归属.并计算了材料分子在alphaCH键邻位和对位处与硝基相关的门模式的能量迁移率,发现材料分子在alphaCH键邻位处与硝基相关的门模式的能量迁移率数值低于其在对位的数值.将计算结果与撞击感度实验值进行对比,发现当alphaCH键处取代基的结构相似时,分子在alphaCH键邻位的能量迁移率与撞击感度有较好的线性相关关系.将材料的能量迁移率的计算结果与用相同方法计算的分子的键离解能进行比较,发现alphaCH键邻位的能量迁移率与其C-NO2键离解能的数值都比对位的要小,且只有alphaCH键处取代基结构相似的分子的键离解能分别与撞击感度、与材料的能量迁移率有线性相关关系.可以认为：①三硝基苯环上的alphaCH键取代基对邻位NO2活性影响较大;②用低温下材料的能量迁移率或者最弱键离解能来理论预测含能材料的撞击感度都要受到材料分子在化学上的结构类别的影响.

英文摘要：

The geometries, molecular total energies, and frequencies of six nitroaromatic molecules with alpha C-H linkage are calculated by using B3LYP method of Density Functional Theory and the 6-31G （d） basis set. The frequencies of the doorway modes about nitro are picked out, and their energy trans- fer rates are calculated based on the multiphonon up pumping mode. The results show that the adjacent C-NO2 energy transfer rate value of the C-H linkage is lower than that of para position of the C-H link- age. The C-NO2 bond dissociation energy value and the position of C-NO2 in molecules are investigatedfrom the literature. The same result is found, and the C-NO2 bond of the heaviest affected C-H linkage is the weakest bond that is the adjacent C-NO2 bond of the C-H linkage. Relationships between the im- pact sensitivities and the energy transfer rate values, and the weakest C-NO2 bond dissociation energy values are examined. The results indicate a nearly linear correlation existing within the similar structure of the alpha C-H linkage.